3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide

C9H17NO3S — CID 115277838

IUPAC3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCC(C)C1COC2CS(=O)(=O)CC2N1
InChIInChI=1S/C9H17NO3S/c1-6(2)7-3-13-9-5-14(11,12)4-8(9)10-7/h6-10H,3-5H2,1-2H3
InChIKeyGEFOJQHJWVXNBN-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.20
Rot. Bonds1

About 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide

3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide (PubChem CID 115277838) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide.

Molecular Properties

Compound Name3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide
PubChem CID115277838
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCC(C)C1COC2CS(=O)(=O)CC2N1
InChIInChI=1S/C9H17NO3S/c1-6(2)7-3-13-9-5-14(11,12)4-8(9)10-7/h6-10H,3-5H2,1-2H3
InChIKeyGEFOJQHJWVXNBN-UHFFFAOYSA-N
XLogP-0.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide?
The IUPAC name of 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide (CID 115277838) is 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide.
What is the SMILES notation for 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide?
The canonical SMILES for 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide is CC(C)C1COC2CS(=O)(=O)CC2N1.
What is the InChIKey of 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide?
The InChIKey is GEFOJQHJWVXNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6(2)7-3-13-9-5-14(11,12)4-8(9)10-7/h6-10H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide?
3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide has a molecular weight of 219.31 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide is sourced from PubChem (CID 115277838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).